(S)-2-(2-BENZOYL-PHENYLAMINO)-3-(4-{2-[2-(4-METHOXY-PHENYL)-5-METHYL-OXAZOL-4-YL]-ETHOXY}-PHENYL)-PROPIONIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key DOQLVUGDHRFJIU-YTTGMZPUSA-N
Smiles COc1ccc(cc1)c2oc(C)c(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c5ccccc5)C(=O)O)cc3)n2
InChI
InChI=1S/C35H32N2O6/c1-23-30(37-34(43-23)26-14-18-27(41-2)19-15-26)20-21-42-28-16-12-24(13-17-28)22-32(35(39)40)36-31-11-7-6-10-29(31)33(38)25-8-4-3-5-9-25/h3-19,32,36H,20-22H2,1-2H3,(H,39,40)/t32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H32N2O6
Molecular Weight 576.64
AlogP 6.55
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 110.89
Molecular species ACID
Aromatic Rings 5.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 1
389.05 - - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3
0.603 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.603-389.05 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL356382
PubChem 10531248
SureChEMBL SCHEMBL2785853
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